Hydrogen Bromide → 3-[3-(3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-butyl)-isoxazol-5-yl]-propionic acid methyl ester

HRID 203435Notes

Reaction equation

HRID 203435 reaction equation
[BrH:52].[CH3:41][CH2:42][N:43]=[C:44]=[N:45][CH2:46][CH2:47][CH2:48][N:49]([CH3:50])[CH3:51].[CH3:53][O:54][C:55]([CH2:56][CH2:57][c:58]1[cH:59][c:60]([CH:63]([CH2:64][CH:65]([CH3:66])[CH3:67])[NH2:68])[n:61][o:62]1)=[O:69].[CH:22]([N:23]([CH2:24][CH3:25])[CH:26]([CH3:27])[CH3:28])([CH3:29])[CH3:30].[Cl:70][CH2:71][Cl:72].[OH2:73].[OH:31][n:32]1[c:33]2[c:34]([cH:35][cH:36][cH:37][cH:38]2)[n:39][n:40]1.[c:1]1([CH3:21])[c:2]([NH:7][C:8]([NH:9][c:10]2[cH:11][cH:12][c:13]([CH2:16][C:17](=[O:18])[OH:19])[cH:14][cH:15]2)=[O:20])[cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([CH3:21])[c:2]([NH:7][C:8]([NH:9][c:10]2[cH:11][cH:12][c:13]([CH2:16][C:17](=[O:19])[NH:68][CH:63]([c:60]3[cH:59][c:58]([CH2:57][CH2:56][C:55]([O:54][CH3:53])=[O:69])[o:62][n:61]3)[CH2:64][CH:65]([CH3:66])[CH3:67])[cH:14][cH:15]2)=[O:20])[cH:3][cH:4][cH:5][cH:6]1

Participants

9

Reactant 8

HCID 260Hydrogen BromideHCID 962WaterHCID 6344DichloromethaneHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 66052544-((((2-Methylphenyl)amino)carbonyl)amino)benzeneacetic acidHCID 18682362Methyl 3-[3-(1-amino-3-methylbutyl)-1,2-oxazol-5-yl]propanoate

Product 1

HCID 186823683-[3-(3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-butyl)-isoxazol-5-yl]-propionic acid methyl ester

Sources & evidence

ORD record
ord-8d81c00ad9004b65bd86260f2652240c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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